5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 439645
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(CC2CC=CCC2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)CC1CCC=CC1)c1ccccn1
• InChI: InChI=1S/C26H32N4O2S/c31-24-26(23-10-4-5-14-27-23,28-25(32)30(24)17-13-22-9-6-18-33-22)21-11-15-29(16-12-21)19-20-7-2-1-3-8-20/h1-2,4-6,9-10,14,18,20-21H,3,7-8,11-13,15-17,19H2,(H,28,32)
• InChIKey: YPWNPPGDTQKWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-5-(2-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.845499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69012225
• LogD (pH = 7.4): 1.8227446
• Log P: 3.861802
• 摩尔折射率: 131.2351 cm^3
• 极化性: 50.49416 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -6.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7